[(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C37H52ClNO11 — CID 54752639

IUPAC[(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@H](c2ccc(Cl)cc2)[C@@H]2C=CC(=O)O2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C37H52ClNO11/c1-34(2,3)30(41)45-19-23-26(48-31(42)35(4,5)6)27(49-32(43)36(7,8)9)28(50-33(44)37(10,11)12)29(47-23)39-25(22-17-18-24(40)46-22)20-13-15-21(38)16-14-20/h13-18,22-23,25-29,39H,19H2,1-12H3/t22-,23+,25+,26-,27-,28+,29+/m0/s1
InChIKeyRKGDQEMPUFXQFJ-FJVPFQQSSA-N
MW722.27 g/mol
LogP5.64
Rot. Bonds9

About [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 54752639) has the molecular formula C37H52ClNO11 and a molecular weight of 722.27 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID54752639
Molecular FormulaC37H52ClNO11
Molecular Weight722.27 g/mol
Exact Mass721.32
IUPAC Name[(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@H](c2ccc(Cl)cc2)[C@@H]2C=CC(=O)O2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C37H52ClNO11/c1-34(2,3)30(41)45-19-23-26(48-31(42)35(4,5)6)27(49-32(43)36(7,8)9)28(50-33(44)37(10,11)12)29(47-23)39-25(22-17-18-24(40)46-22)20-13-15-21(38)16-14-20/h13-18,22-23,25-29,39H,19H2,1-12H3/t22-,23+,25+,26-,27-,28+,29+/m0/s1
InChIKeyRKGDQEMPUFXQFJ-FJVPFQQSSA-N
XLogP5.64
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.27
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 54752639) is [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@H](c2ccc(Cl)cc2)[C@@H]2C=CC(=O)O2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RKGDQEMPUFXQFJ-FJVPFQQSSA-N. The full InChI is InChI=1S/C37H52ClNO11/c1-34(2,3)30(41)45-19-23-26(48-31(42)35(4,5)6)27(49-32(43)36(7,8)9)28(50-33(44)37(10,11)12)29(47-23)39-25(22-17-18-24(40)46-22)20-13-15-21(38)16-14-20/h13-18,22-23,25-29,39H,19H2,1-12H3/t22-,23+,25+,26-,27-,28+,29+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 722.27 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[[(R)-(4-chlorophenyl)-[(2S)-5-oxo-2H-furan-2-yl]methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54752639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).